1-[4-[4-(7-methoxy-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]phenyl]ethanone

C21H22N2O5 — CID 71748747

IUPAC1-[4-[4-(7-methoxy-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]phenyl]ethanone
SMILESCOc1cc(C(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)cc2c1OCO2
InChIInChI=1S/C21H22N2O5/c1-14(24)15-3-5-17(6-4-15)22-7-9-23(10-8-22)21(25)16-11-18(26-2)20-19(12-16)27-13-28-20/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyXVMBZDVVJWGBHM-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.59
Rot. Bonds4

About 1-[4-[4-(7-methoxy-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]phenyl]ethanone

1-[4-[4-(7-methoxy-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]phenyl]ethanone (PubChem CID 71748747) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is 1-[4-[4-(7-methoxy-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(7-methoxy-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]phenyl]ethanone
PubChem CID71748747
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name1-[4-[4-(7-methoxy-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]phenyl]ethanone
SMILESCOc1cc(C(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)cc2c1OCO2
InChIInChI=1S/C21H22N2O5/c1-14(24)15-3-5-17(6-4-15)22-7-9-23(10-8-22)21(25)16-11-18(26-2)20-19(12-16)27-13-28-20/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyXVMBZDVVJWGBHM-UHFFFAOYSA-N
XLogP2.59
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[4-(4-bromo-3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]ethanone
CID 26705908
1-[4-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]phenyl]ethanone
CID 32754911
1-[4-[4-(3,4-dimethoxy-5-prop-2-enylbenzoyl)piperazin-1-yl]phenyl]ethanone
CID 27009194
[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 113079610
(7-bromo-1,3-benzodioxol-5-yl)-(4-phenylpiperazin-1-yl)methanone
CID 167956101
1,3-benzodioxol-5-yl-[4-(4-ethoxyphenyl)piperazin-1-yl]methanone
CID 113077448
1-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]ethanone
CID 2524336
(3,5-dimethoxy-4-methylphenyl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 78777604
[4-(4-methylphenyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 28760
1,3-benzodioxol-5-yl-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108543812
(4-bromo-3,5-dimethoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 55413833
1,3-benzodioxol-5-yl-(4-phenylpiperazin-1-yl)methanone
CID 660185

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(7-methoxy-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-(7-methoxy-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]phenyl]ethanone (CID 71748747) is 1-[4-[4-(7-methoxy-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-(7-methoxy-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-(7-methoxy-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]phenyl]ethanone is COc1cc(C(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)cc2c1OCO2.
What is the InChIKey of 1-[4-[4-(7-methoxy-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]phenyl]ethanone?
The InChIKey is XVMBZDVVJWGBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-14(24)15-3-5-17(6-4-15)22-7-9-23(10-8-22)21(25)16-11-18(26-2)20-19(12-16)27-13-28-20/h3-6,11-12H,7-10,13H2,1-2H3.
What are the key properties of 1-[4-[4-(7-methoxy-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]phenyl]ethanone?
1-[4-[4-(7-methoxy-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]phenyl]ethanone has a molecular weight of 382.42 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(7-methoxy-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 71748747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).